mirror of https://gitlab.com/QEF/q-e.git
214 lines
5.3 KiB
Bash
Executable File
214 lines
5.3 KiB
Bash
Executable File
#!/bin/sh
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# run from directory where this script is
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cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
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EXAMPLE_DIR=`pwd`
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# check whether ECHO has the -e option
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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$ECHO
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$ECHO "$EXAMPLE_DIR : starting"
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$ECHO
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$ECHO "This example shows how to use pw.x and hp.x to calculate"
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$ECHO "the Hubbard U parameter for Ni in NiO."
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x hp.x"
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PSEUDO_LIST="Ni.pbesol-n-rrkjus_psl.0.1.UPF O.pbesol-n-rrkjus_psl.0.1.UPF"
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$ECHO
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$ECHO " executables directory: $BIN_DIR"
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$ECHO " pseudo directory: $PSEUDO_DIR"
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$ECHO " temporary directory: $TMP_DIR"
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$ECHO
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$ECHO " checking that needed directories and files exist...\c"
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# check for directories
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for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
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if test ! -d $DIR ; then
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$ECHO
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$ECHO "ERROR: $DIR not existent or not a directory"
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$ECHO "Aborting"
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exit 1
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fi
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done
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for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
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if test ! -d $DIR ; then
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mkdir $DIR
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fi
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done
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cd $EXAMPLE_DIR/results
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# check for executables
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for FILE in $BIN_LIST ; do
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if test ! -x $BIN_DIR/$FILE ; then
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$ECHO
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$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
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$ECHO "Aborting"
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exit 1
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fi
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done
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$ECHO " done"
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# check for pseudopotentials
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for FILE in $PSEUDO_LIST ; do
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if test ! -r $PSEUDO_DIR/$FILE ; then
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$ECHO
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$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
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$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
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fi
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if test $? != 0; then
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$ECHO
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$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
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$ECHO "Aborting"
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exit 1
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fi
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done
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$ECHO " done"
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# how to run executables
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PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
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HP_COMMAND="$PARA_PREFIX $BIN_DIR/hp.x $PARA_POSTFIX"
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO " running hp.x as: $HP_COMMAND"
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$ECHO
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/*
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$ECHO " done"
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PREFIX='NiO'
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# First self-consistent calculation
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cat > $PREFIX.scf1.in << EOF
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&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='$PREFIX'
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pseudo_dir = '$PSEUDO_DIR/'
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outdir='$TMP_DIR/'
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verbosity='high'
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/
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&system
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ibrav = 0,
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celldm(1) = 7.88,
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nat = 4,
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ntyp = 3,
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ecutwfc = 50.0,
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ecutrho = 400.0,
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occupations = 'smearing',
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smearing = 'gauss',
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degauss = 0.001,
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nspin = 2,
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starting_magnetization(1) = 0.5,
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starting_magnetization(2) = -0.5,
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lda_plus_u = .true.,
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lda_plus_u_kind = 0,
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U_projection_type = 'ortho-atomic',
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Hubbard_U(1) = 1.d-8
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Hubbard_U(2) = 1.d-8
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/
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&electrons
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conv_thr = 1.d-10
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni1 58.693 Ni.pbesol-n-rrkjus_psl.0.1.UPF
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Ni2 58.693 Ni.pbesol-n-rrkjus_psl.0.1.UPF
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O 16.000 O.pbesol-n-rrkjus_psl.0.1.UPF
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ATOMIC_POSITIONS {alat}
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Ni1 0.0000000 0.0000000 0.0000000
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Ni2 0.5000000 0.5000000 0.0000000
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O 0.5000000 0.0000000 0.0000000
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O 1.0000000 0.5000000 0.0000000
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CELL_PARAMETERS
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1.00000000 0.50000000 0.50000000
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0.50000000 1.00000000 0.50000000
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0.50000000 0.50000000 1.00000000
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K_POINTS {automatic}
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2 2 2 0 0 0
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EOF
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$ECHO " Running the SCF calculation for $PREFIX..."
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$PW_COMMAND < $PREFIX.scf1.in > $PREFIX.scf1.out
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$ECHO " done"
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# Extract the number of Kohn-Sham states from the previous run
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nstates=`grep 'number of Kohn-Sham states' $PREFIX.scf1.out | awk '{print $5}'`
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# Extract the value of the total magnetization from the previous run
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totmagn=`grep 'total magnetization' $PREFIX.scf1.out | tail -1 | awk '{print $4}'`
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# Second self-consistent calculation
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cat > $PREFIX.scf2.in << EOF
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&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='$PREFIX'
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pseudo_dir = '$PSEUDO_DIR/'
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outdir='$TMP_DIR/'
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verbosity='high'
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/
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&system
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ibrav = 0,
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celldm(1) = 7.88,
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nat = 4,
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ntyp = 3,
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ecutwfc = 50.0,
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ecutrho = 400.0,
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nbnd = $nstates
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occupations = 'fixed'
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nspin = 2,
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tot_magnetization = $totmagn
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lda_plus_u = .true.,
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lda_plus_u_kind = 0,
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U_projection_type = 'ortho-atomic',
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Hubbard_U(1) = 1.d-8
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Hubbard_U(2) = 1.d-8
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/
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&electrons
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conv_thr = 1.d-15
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mixing_beta = 0.7
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startingpot = 'file'
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startingwfc = 'file'
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/
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ATOMIC_SPECIES
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Ni1 58.693 Ni.pbesol-n-rrkjus_psl.0.1.UPF
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Ni2 58.693 Ni.pbesol-n-rrkjus_psl.0.1.UPF
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O 16.000 O.pbesol-n-rrkjus_psl.0.1.UPF
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ATOMIC_POSITIONS {alat}
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Ni1 0.0000000 0.0000000 0.0000000
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Ni2 0.5000000 0.5000000 0.0000000
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O 0.5000000 0.0000000 0.0000000
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O 1.0000000 0.5000000 0.0000000
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CELL_PARAMETERS
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1.00000000 0.50000000 0.50000000
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0.50000000 1.00000000 0.50000000
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0.50000000 0.50000000 1.00000000
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K_POINTS {automatic}
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2 2 2 0 0 0
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EOF
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$ECHO " Running the SCF calculation for $PREFIX..."
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$PW_COMMAND < $PREFIX.scf2.in > $PREFIX.scf2.out
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$ECHO " done"
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# Perform the linear-response calculation
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cat > $PREFIX.hp.in << EOF
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&inputhp
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prefix = '$PREFIX',
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outdir = '$TMP_DIR/',
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nq1 = 2, nq2 = 2, nq3 = 2,
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conv_thr_chi = 1.0d-8,
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iverbosity = 2
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/
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EOF
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$ECHO " Running the linear-response calculation of Hubbard U..."
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$HP_COMMAND < $PREFIX.hp.in > $PREFIX.hp.out
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$ECHO " done"
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